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/*
* $Id: mdatoms.h,v 1.17 2005/06/01 16:13:26 hess Exp $
*
* This source code is part of
*
* G R O M A C S
*
* GROningen MAchine for Chemical Simulations
*
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
*
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
*
* For more info, check our website at http://www.gromacs.org
*
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* Gromacs Runs On Most of All Computer Systems
*/
#ifndef _mdatoms_h
#define _mdatoms_h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include "typedefs.h"
extern t_mdatoms *atoms2md(FILE *fp,t_atoms *atoms,ivec nFreeze[],
int eI,real delta_t,real fric,real tau_t[],
bool bPert,bool bFree);
/* This routine copies the atoms->atom struct into a t_mdatoms struct
* and then frees the atoms->atom struct if bFree is set.
*/
extern void md2atoms(t_mdatoms *md,t_atoms *atoms,bool bFree);
/* And vice versa */
#endif
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